Synthesis, Characterization, and Computational Study of Novel 2-Phenoxyethyl Xanthate Ligand and Complexes with some Transitions Metals

Abstract

The research focuses on the synthesis and characterization of a novel xanthate ligand and their complexes with the formula [M(PhOEtXant)2], where M represents as Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II), and PhOEtXant stands for 2-Phenoxyethylxanthate. The antioxidant activities of these complexes will be evaluated by comparing them with standard natural antioxidants and ascorbic acid using the (DPPH) assay. The synthesized complexes were thoroughly characterized based on their physical properties using various spectral methods, like XRD, FTIR, NMR, AA, UV-visible, magnetic properties, and conductivity measurements. The complexes are nonelectrolytes, according to molar conductance measurements. Infrared spectra revealed that the ligand acts as a neutral bidentate moiety in all the compounds. Electronic spectra and effective magnetic moments suggested that the compounds exhibit a tetrahedral shape, which is supported by the experimental data. For further insights into the geometry, bond length, bond angle, electronic characteristics, and thermodynamic factors of the synthesized compounds, a density functional theory (DFT) approach with the basis set GGA-PBE was employed for optimization. The antioxidant evaluation using the DPPH assay demonstrated that all the complexes displayed significant radical scavenging activity when compared to the standard ascorbic acid. Remarkably, the Cu, Zn, Ni, and Mn complexes showed superior radical scavenging activities compared to the other complexes and the standard ascorbic acid. Overall, this research highlights the promising potential of the synthesized complexes as effective antioxidants, showcasing their value for further exploration in various applications related to antioxidant research and potentially in therapeutic contexts. The comprehensive characterization using a range of spectroscopic and computational techniques provides valuable insights into their structure and properties, supporting their potential applications in diverse fields of chemistry.